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Description
I use the following code to read CIF files.
Structure structure = null;
AtomCache cache = new AtomCache();
cache.setPath(workdir);
cache.setFiletype(StructureFiletype.CIF);
StructureIO.setAtomCache(cache);
structure = StructureIO.getStructure(pdbFile);
and structure.toMMCIF() to convert into a list of strings.
The original CIF has HETATM lines as
HETATM 1049 S S1 . 0KA C 2 . ? -5.639 -7.082 12.045 1.00 17.18 ? 101 0KA B S1 1
HETATM 1051 S S3 . 0KA C 2 . ? -6.031 -7.348 15.700 1.00 16.42 ? 101 0KA B S3 1
HETATM 1052 S S4 . 0KA C 2 . ? -9.120 -7.026 13.781 1.00 13.07 ? 101 0KA B S4 1
But after reading the CIF, I've
HETATM 1049 S S1 . 0KA C 2 101 ? -5.639 -7.082 12.045 1.00 17.18 101 0KA B S1 1
HETATM 1051 S S3 . 0KA C 2 101 ? -6.031 -7.348 15.700 1.00 16.42 101 0KA B S3 1
HETATM 1052 S S4 . 0KA C 2 101 ? -9.120 -7.026 13.781 1.00 13.07 101 0KA B S4 1
The 9th column in the original CIF is a dot; instead, in the structure object is 101 equals the 16th column (the _atom_site.auth_seq_id).
Is there a way to have the same original HETATM lines in the structure object?